Cycloprothrin_CONF9_water

Title:	Cycloprothrin_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454873
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C26H21Cl2NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Cycloprothrin_CONF9_water
Cl	-3.513977	-2.949903	0.463819
Cl	-5.026759	-0.486134	0.161252
O	-2.311284	1.210822	0.356260
O	-2.527294	1.450967	-1.858206
O	2.789984	-2.640768	-0.087120
O	2.720683	1.562908	0.907774
N	-2.371865	3.152637	3.021024
C	-2.456996	-0.748353	-0.901575
C	-3.688100	-1.457495	-0.422561
C	-3.380220	-1.429940	-1.872377
C	-1.088794	-1.287995	-0.640369
C	-2.462786	0.751685	-0.884771
C	-0.279510	-1.674082	-1.705304
C	-0.568799	-1.353747	0.646256
C	1.008961	-2.124434	-1.490271
C	0.723800	-1.800973	0.877695
C	-1.994174	2.595839	0.497187
C	1.523779	-2.195387	-0.194092
C	-0.563516	2.861113	0.098277
C	-2.206536	2.890068	1.913893
C	0.448211	2.094871	0.667193
C	-0.267990	3.822798	-0.854826
C	3.424896	-2.695918	1.187554
C	1.758701	2.303894	0.276814
C	1.054643	4.029352	-1.226197
C	2.073576	3.276381	-0.666628
C	3.054090	-3.934496	1.974304
C	3.712283	0.950016	0.184834
C	3.525814	0.487553	-1.111915
C	4.918965	0.750406	0.842712
C	4.564636	-0.182310	-1.744653
C	5.944777	0.075494	0.198483
C	5.774993	-0.391783	-1.098451
H	-3.035582	-2.349168	-2.328582
H	-4.006363	-0.817198	-2.508888
H	-0.659086	-1.624173	-2.718324
H	-1.172121	-1.058270	1.494798
H	1.628267	-2.421391	-2.327230
H	1.079768	-1.839981	1.897623
H	-2.681211	3.223090	-0.078997
H	0.228664	1.341452	1.414259
H	-1.060418	4.408466	-1.302356
H	4.492455	-2.702352	0.967288
H	3.222603	-1.784946	1.757783
H	1.295121	4.784523	-1.962136
H	3.101151	3.449360	-0.960492
H	1.995719	-3.969649	2.233073
H	3.621216	-3.949127	2.905566
H	3.301417	-4.840332	1.419953
H	2.584276	0.627706	-1.627382
H	5.048521	1.115562	1.853731
H	4.417101	-0.548549	-2.752288
H	6.883163	-0.080011	0.714497
H	6.577621	-0.916081	-1.599479

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C9	1.744497
Cl2	C9	1.753963
O3	C17	1.427827
O3	C12	1.331885
O4	C12	1.200305
O5	C18	1.346507
O5	C23	1.425114
O6	C24	1.368423
O6	C28	1.371696
N7	C20	1.149789
C8	C11	1.493793
C8	C9	1.499318
C8	C10	1.503117
C8	C12	1.500143
C9	C10	1.482402
C10	H35	1.082892
C10	H34	1.082533
C11	C14	1.389288
C11	C13	1.392153
C13	H36	1.082949
C13	C15	1.381743
C14	C16	1.387223
C14	H37	1.082279
C15	H38	1.082693
C15	C18	1.396478
C16	H39	1.080966
C16	C18	1.394366
C17	C19	1.508735
C17	C20	1.462438
C17	H40	1.094281
C19	C21	1.390821
C19	C22	1.385850
C21	H41	1.083489
C21	C24	1.383282
C22	H42	1.082235
C22	C25	1.389222
C23	H43	1.090065
C23	C27	1.513456
C23	H44	1.093597
C24	C26	1.391028
C25	C26	1.385030
C25	H45	1.081536
C26	H46	1.082676
C27	H49	1.090419
C27	H47	1.090113
C27	H48	1.090456
C28	C29	1.389317
C28	C30	1.388787
C29	C31	1.388605
C29	H50	1.082517
C30	C32	1.386661
C30	H51	1.082720
C31	H52	1.082232
C31	C33	1.387955
C32	H53	1.082137
C32	C33	1.388961
C33	H54	1.081725

Solvation input


CPCM Dielectric	-0.04213389Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2279.54425530	Eh
Nuclear Repulsion	3805.05319269	Eh
Electronic Energy	-6084.59744800	Eh
One Electron Energy	-10692.83739384	Eh
Two Electron Energy	4608.23994584	Eh
Potential Energy	-4551.96974587	Eh
Kinetic Energy	2272.42549056	Eh
Virial Ratio	2.00313267
Dispersion correction	-0.037374152	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.80216	-43.93621	1.86594
y	-4.86254	4.35675	-0.50579
z	-3.57761	2.04429	-1.53333
μ [Debye]			6.27194

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.5442553	Eh
Final Single Point Energy	-2279.58162946
CPCM Dielectric	-0.04213389	Eh
Nuclear Repulsion	3805.05319269	Eh
Dispersion correction	-0.037374152	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License